CID 75762

3,3'-(3h-2,1-benzooxathiol-3-ylidene)bis[6-hydroxy-5-methylbenzoic acid s,s-dioxide

Structural Information

Molecular Formula
C23H18O9S
SMILES
CC1=CC(=CC(=C1O)C(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)C(=O)O
InChI
InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)
InChIKey
LGKSNCHFKPHIJM-UHFFFAOYSA-N
Compound name
5-[3-(3-carboxy-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.06714 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.07442 201.7
[M+Na]+ 493.05636 211.0
[M-H]- 469.05986 209.4
[M+NH4]+ 488.10096 212.8
[M+K]+ 509.03030 208.9
[M+H-H2O]+ 453.06440 196.7
[M+HCOO]- 515.06534 211.5
[M+CH3COO]- 529.08099 226.8
[M+Na-2H]- 491.04181 202.3
[M]+ 470.06659 209.0
[M]- 470.06769 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.